2-(1,6-dihydroazulen-6-yl)-1,3-dithiane

C14H16S2 — CID 134936234

IUPAC2-(1,6-dihydroazulen-6-yl)-1,3-dithiane
SMILESC1=CC2=C(C=CC(C3SCCCS3)C=C2)C1
InChIInChI=1S/C14H16S2/c1-3-11-5-7-13(8-6-12(11)4-1)14-15-9-2-10-16-14/h1,3,5-8,13-14H,2,4,9-10H2
InChIKeyZDTRSTVLBBKPQQ-UHFFFAOYSA-N
MW248.42 g/mol
LogP4.18
Rot. Bonds1

About 2-(1,6-dihydroazulen-6-yl)-1,3-dithiane

2-(1,6-dihydroazulen-6-yl)-1,3-dithiane (PubChem CID 134936234) has the molecular formula C14H16S2 and a molecular weight of 248.42 g/mol. Its IUPAC name is 2-(1,6-dihydroazulen-6-yl)-1,3-dithiane.

Molecular Properties

Compound Name2-(1,6-dihydroazulen-6-yl)-1,3-dithiane
PubChem CID134936234
Molecular FormulaC14H16S2
Molecular Weight248.42 g/mol
Exact Mass248.07
IUPAC Name2-(1,6-dihydroazulen-6-yl)-1,3-dithiane
SMILESC1=CC2=C(C=CC(C3SCCCS3)C=C2)C1
InChIInChI=1S/C14H16S2/c1-3-11-5-7-13(8-6-12(11)4-1)14-15-9-2-10-16-14/h1,3,5-8,13-14H,2,4,9-10H2
InChIKeyZDTRSTVLBBKPQQ-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,6-dihydroazulen-6-yl)-1,3-dithiane?
The IUPAC name of 2-(1,6-dihydroazulen-6-yl)-1,3-dithiane (CID 134936234) is 2-(1,6-dihydroazulen-6-yl)-1,3-dithiane.
What is the SMILES notation for 2-(1,6-dihydroazulen-6-yl)-1,3-dithiane?
The canonical SMILES for 2-(1,6-dihydroazulen-6-yl)-1,3-dithiane is C1=CC2=C(C=CC(C3SCCCS3)C=C2)C1.
What is the InChIKey of 2-(1,6-dihydroazulen-6-yl)-1,3-dithiane?
The InChIKey is ZDTRSTVLBBKPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S2/c1-3-11-5-7-13(8-6-12(11)4-1)14-15-9-2-10-16-14/h1,3,5-8,13-14H,2,4,9-10H2.
What are the key properties of 2-(1,6-dihydroazulen-6-yl)-1,3-dithiane?
2-(1,6-dihydroazulen-6-yl)-1,3-dithiane has a molecular weight of 248.42 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6-dihydroazulen-6-yl)-1,3-dithiane is sourced from PubChem (CID 134936234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).